ethyl 3-ethoxy-3-iminopropanoate hydrochloride

• ChemBase ID: 70985
• Molecular Formular: C7H14ClNO3
• Molecular Mass: 195.64396
• Monoisotopic Mass: 195.06622099
• SMILES: C(=O)(CC(=N)OCC)OCC.Cl
• Canonical SMILES: CCOC(=N)CC(=O)OCC.Cl
• InChI: InChI=1S/C7H13NO3.ClH/c1-3-10-6(8)5-7(9)11-4-2;/h8H,3-5H2,1-2H3;1H
• InChIKey: HYMXUYQKXCHWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-ethoxy-3-iminopropanoate hydrochloride
• IUPAC Traditional name: ethyl 3-ethoxy-3-iminopropanoate hydrochloride
• Synonyms: Ethyl 3-ethoxy-3-iminopropanoate hydrochloride; ETHYL 3-ETHOXY-3-IMINOPROPIONATE HYDROCHLORIDE; Diethyl malonmonoimidate hydrochloride; Ethyl 3-ethoxy-3-imino-propionate hydrochloride; Diethyl malonmonoimidate 盐酸盐; 3-乙氧基-3-亚胺丙酸乙酯 盐酸盐

Database IDs

• CAS Number: 2318-25-4
• EC Number: 219-028-1
• MDL Number: MFCD00051405
• PubChem SID: 24845858; 162036693
• PubChem CID: 75345

CALCULATED PROPERTIES

• Acid pKa: 18.369175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.25984907
• LogD (pH = 7.4): 0.6161082
• Log P: 0.6538816
• Molar Refractivity: 50.7641 cm^3
• Polarizability: 15.8601465 Å^3
• Polar Surface Area: 59.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.926

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥85%; 95%; 95+%; 98%
• Grade: technical
• Impurities: ≤10% soluble matter in diethylether
• Empirical Formula (Hill Notation): C7H13NO3·HCl